N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C23H21N5O3S2 — CID 16607486

IUPACN-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2n[nH]c(Cc3cccs3)n2)cc1
InChIInChI=1S/C23H21N5O3S2/c1-31-16-10-8-15(9-11-16)24-22(30)18-6-2-3-7-19(18)25-21(29)14-33-23-26-20(27-28-23)13-17-5-4-12-32-17/h2-12H,13-14H2,1H3,(H,24,30)(H,25,29)(H,26,27,28)
InChIKeyACVSWDBCBYGWHL-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.45
Rot. Bonds9

About N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 16607486) has the molecular formula C23H21N5O3S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID16607486
Molecular FormulaC23H21N5O3S2
Molecular Weight479.59 g/mol
Exact Mass479.11
IUPAC NameN-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2n[nH]c(Cc3cccs3)n2)cc1
InChIInChI=1S/C23H21N5O3S2/c1-31-16-10-8-15(9-11-16)24-22(30)18-6-2-3-7-19(18)25-21(29)14-33-23-26-20(27-28-23)13-17-5-4-12-32-17/h2-12H,13-14H2,1H3,(H,24,30)(H,25,29)(H,26,27,28)
InChIKeyACVSWDBCBYGWHL-UHFFFAOYSA-N
XLogP4.45
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxyphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16612763
N-(4-methoxyphenyl)-2-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 2975011
N-(2-cyanophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607244
N-carbamoyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607429
N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607597
N-(3-methyl-1,2-oxazol-5-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18145455
2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 16607409
N-[(2-methylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607594
2-phenyl-N-[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetamide
CID 16607473
2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607216
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 8708070
N-(4-ethoxyphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16607611

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 16607486) is N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2n[nH]c(Cc3cccs3)n2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is ACVSWDBCBYGWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S2/c1-31-16-10-8-15(9-11-16)24-22(30)18-6-2-3-7-19(18)25-21(29)14-33-23-26-20(27-28-23)13-17-5-4-12-32-17/h2-12H,13-14H2,1H3,(H,24,30)(H,25,29)(H,26,27,28).
What are the key properties of N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 479.59 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 16607486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).